2-[4-(chloromethyl)piperidin-1-yl]-4,6-dimethoxypyrimidine

C12H18ClN3O2 — CID 113293068

IUPAC2-[4-(chloromethyl)piperidin-1-yl]-4,6-dimethoxypyrimidine
SMILESCOc1cc(OC)nc(N2CCC(CCl)CC2)n1
InChIInChI=1S/C12H18ClN3O2/c1-17-10-7-11(18-2)15-12(14-10)16-5-3-9(8-13)4-6-16/h7,9H,3-6,8H2,1-2H3
InChIKeyVCOFFXSCBYGVIU-UHFFFAOYSA-N
MW271.75 g/mol
LogP1.95
Rot. Bonds4

About 2-[4-(chloromethyl)piperidin-1-yl]-4,6-dimethoxypyrimidine

2-[4-(chloromethyl)piperidin-1-yl]-4,6-dimethoxypyrimidine (PubChem CID 113293068) has the molecular formula C12H18ClN3O2 and a molecular weight of 271.75 g/mol. Its IUPAC name is 2-[4-(chloromethyl)piperidin-1-yl]-4,6-dimethoxypyrimidine.

Molecular Properties

Compound Name2-[4-(chloromethyl)piperidin-1-yl]-4,6-dimethoxypyrimidine
PubChem CID113293068
Molecular FormulaC12H18ClN3O2
Molecular Weight271.75 g/mol
Exact Mass271.11
IUPAC Name2-[4-(chloromethyl)piperidin-1-yl]-4,6-dimethoxypyrimidine
SMILESCOc1cc(OC)nc(N2CCC(CCl)CC2)n1
InChIInChI=1S/C12H18ClN3O2/c1-17-10-7-11(18-2)15-12(14-10)16-5-3-9(8-13)4-6-16/h7,9H,3-6,8H2,1-2H3
InChIKeyVCOFFXSCBYGVIU-UHFFFAOYSA-N
XLogP1.95
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.75
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(chloromethyl)piperidin-1-yl]-4,6-dimethoxypyrimidine?
The IUPAC name of 2-[4-(chloromethyl)piperidin-1-yl]-4,6-dimethoxypyrimidine (CID 113293068) is 2-[4-(chloromethyl)piperidin-1-yl]-4,6-dimethoxypyrimidine.
What is the SMILES notation for 2-[4-(chloromethyl)piperidin-1-yl]-4,6-dimethoxypyrimidine?
The canonical SMILES for 2-[4-(chloromethyl)piperidin-1-yl]-4,6-dimethoxypyrimidine is COc1cc(OC)nc(N2CCC(CCl)CC2)n1.
What is the InChIKey of 2-[4-(chloromethyl)piperidin-1-yl]-4,6-dimethoxypyrimidine?
The InChIKey is VCOFFXSCBYGVIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3O2/c1-17-10-7-11(18-2)15-12(14-10)16-5-3-9(8-13)4-6-16/h7,9H,3-6,8H2,1-2H3.
What are the key properties of 2-[4-(chloromethyl)piperidin-1-yl]-4,6-dimethoxypyrimidine?
2-[4-(chloromethyl)piperidin-1-yl]-4,6-dimethoxypyrimidine has a molecular weight of 271.75 g/mol, XLogP of 1.95, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(chloromethyl)piperidin-1-yl]-4,6-dimethoxypyrimidine is sourced from PubChem (CID 113293068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).